PC-Compounds ::= { { id { id cid 22692656 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 22, 21, 27, 23, 28, 8, 9, 12, 10, 11, 13, 13, 22, 16, 22, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 37, 38, 15, 18, 19, 16, 17, 20, 21, 39, 24, 40, 25, 41, 23, 42, 23, 26, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 81282, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63233, 10, -4 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 71951, 10, -4 }, { 54632, 10, -4 }, { 72067, 10, -4 }, { 54747, 10, -4 }, { 63118, 10, -4 }, { 6358, 10, -3 }, { 7172, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71604, 10, -4 }, { 80437, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 80206, 10, -4 }, { 89039, 10, -4 }, { 88924, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 57025, 10, -4 }, { 6093, 10, -3 }, { 45981, 10, -4 }, { 66199, 10, -4 }, { 80509, 10, -4 }, { 45981, 10, -4 }, { 80134, 10, -4 }, { 94444, 10, -4 }, { 94257, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { 35513, 10, -4 }, { 15271, 10, -4 }, { 35271, 10, -4 }, { -15073, 10, -4 }, { 4926, 10, -4 }, { 20063, 10, -4 }, { 35618, 10, -4 }, { -10174, 10, -4 }, { -9973, 10, -4 }, { -174, 10, -4 }, { 26, 10, -4 }, { -25072, 10, -4 }, { 14925, 10, -4 }, { -30172, 10, -4 }, { 20271, 10, -4 }, { 30271, 10, -4 }, { 15271, 10, -4 }, { -40172, 10, -4 }, { -25273, 10, -4 }, { 35271, 10, -4 }, { 20271, 10, -4 }, { 3048, 10, -3 }, { 30271, 10, -4 }, { -45271, 10, -4 }, { -30373, 10, -4 }, { -40372, 10, -4 }, { 20271, 10, -4 }, { 45271, 10, -4 }, { -16024, 10, -4 }, { -9168, 10, -4 }, { -8826, 10, -4 }, { -15774, 10, -4 }, { -1321, 10, -4 }, { 5627, 10, -4 }, { 5876, 10, -4 }, { -98, 10, -3 }, { -23925, 10, -4 }, { -30874, 10, -4 }, { 9071, 10, -4 }, { -43209, 10, -4 }, { -19073, 10, -4 }, { 41471, 10, -4 }, { -51471, 10, -4 }, { -27335, 10, -4 }, { -43534, 10, -4 }, { 25641, 10, -4 }, { 23371, 10, -4 }, { 14902, 10, -4 }, { 45271, 10, -4 }, { 51471, 10, -4 }, { 45271, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 13, 22, 16, 22, 15, 18, 19, 16, 17, 20, 21, 24, 25, 23, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 485, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02000000000C0CC19E0633F6F7081400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(4-benzylpiperazin-1-yl)-2-chloro-6,7-dimethoxy-quinazol ine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-6,7-dimethoxy-4-[4-(phenylmethyl)-1-piperazinyl]q uinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(4-benzylpiperazin-1-yl)-2-chloro-6,7-dimethoxyquinazoli ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(4-benzylpiperazin-1-yl)-2-chloro-6,7-dimethoxyquinazoli ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloranyl-6,7-dimethoxy-4-[4-(phenylmethyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(4-benzylpiperazino)-2-chloro-6,7-dimethoxy-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23ClN4O2/c1-27-18-12-16-17(13-19(18)28-2)23-2 1(22)24-20(16)26-10-8-25(9-11-26)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VCMLNUXZOZXFSO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.1509537" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23ClN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)N3CCN(CC3)CC4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)N3CCN(CC3)CC4=CC=CC=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.1509537" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }